5-methoxy-1H-indole-4,7-dione

C9H7NO3 — CID 10607386

IUPAC5-methoxy-1H-indole-4,7-dione
SMILESCOC1=CC(=O)c2[nH]ccc2C1=O
InChIInChI=1S/C9H7NO3/c1-13-7-4-6(11)8-5(9(7)12)2-3-10-8/h2-4,10H,1H3
InChIKeyVVHSETXVMNVIMK-UHFFFAOYSA-N
MW177.16 g/mol
LogP0.92
Rot. Bonds1

About 5-methoxy-1H-indole-4,7-dione

5-methoxy-1H-indole-4,7-dione (PubChem CID 10607386) has the molecular formula C9H7NO3 and a molecular weight of 177.16 g/mol. Its IUPAC name is 5-methoxy-1H-indole-4,7-dione.

Molecular Properties

Compound Name5-methoxy-1H-indole-4,7-dione
PubChem CID10607386
Molecular FormulaC9H7NO3
Molecular Weight177.16 g/mol
Exact Mass177.04
IUPAC Name5-methoxy-1H-indole-4,7-dione
SMILESCOC1=CC(=O)c2[nH]ccc2C1=O
InChIInChI=1S/C9H7NO3/c1-13-7-4-6(11)8-5(9(7)12)2-3-10-8/h2-4,10H,1H3
InChIKeyVVHSETXVMNVIMK-UHFFFAOYSA-N
XLogP0.92
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-1H-indole-4,7-dione?
The IUPAC name of 5-methoxy-1H-indole-4,7-dione (CID 10607386) is 5-methoxy-1H-indole-4,7-dione.
What is the SMILES notation for 5-methoxy-1H-indole-4,7-dione?
The canonical SMILES for 5-methoxy-1H-indole-4,7-dione is COC1=CC(=O)c2[nH]ccc2C1=O.
What is the InChIKey of 5-methoxy-1H-indole-4,7-dione?
The InChIKey is VVHSETXVMNVIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO3/c1-13-7-4-6(11)8-5(9(7)12)2-3-10-8/h2-4,10H,1H3.
What are the key properties of 5-methoxy-1H-indole-4,7-dione?
5-methoxy-1H-indole-4,7-dione has a molecular weight of 177.16 g/mol, XLogP of 0.92, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-1H-indole-4,7-dione is sourced from PubChem (CID 10607386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).